N-[1-(2-methoxyethyl)-1H-indol-4-yl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225727
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-17(2)15-28-16-21(18-7-4-5-8-19(18)25(28)30)24(29)26-22-9-6-10-23-20(22)11-12-27(23)13-14-31-3/h4-12,16-17H,13-15H2,1-3H3,(H,26,29)
• InChIKey: PJOZUEDTRSGTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-1H-indol-4-yl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)indol-4-yl]-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281637
• PubChem CID: 71753503

CALCULATED PROPERTIES

• Acid pKa: 12.9059305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9930606
• LogD (pH = 7.4): 3.9930594
• Log P: 3.9930606
• Molar Refractivity: 123.3799 cm^3
• Polarizability: 47.283855 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds